[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Base Information

• Chemical Name: [(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• CAS No.: 101204-49-3
• Molecular Formula: C11H17 N5 O9 P2
• Molecular Weight: 493.35
• DSSTox Substance ID: DTXSID701016926
• Nikkaji Number: J915.034J
• Wikidata: Q76296784
• Pharos Ligand ID: J8U98X955RT2
• ChEMBL ID: CHEMBL129841
• Mol file: 101204-49-3.mol

Synonyms:(33P)-N(6)-methyl-2'-deoxyadenosine-3',5'-bisphosphate;MRS 2179;MRS-2179;MRS2179;N(6)-methyl-2'-deoxyadenosine 3',5'-diphosphate

Chemical Property of [(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Chemical Property:

• Boiling Point: 821.6±75.0 °C(Predicted)
• PKA: 1.83±0.10(Predicted)
• PSA: 229.32000
• Density: 2.15±0.1 g/cm3(Predicted)
• LogP: 1.56850
• Storage Temp.: −20°C
• Solubility.: DMSO: 1.1 mg/mL
• XLogP3: -2.9
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 425.05015113
• Heavy Atom Count: 27
• Complexity: 617

Purity/Quality:

98%min ^*data from raw suppliers

MRS2179tetrasodiumsalt ≥98%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CNC1=C2C(=NC=N1)N(C=N2)C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O
• Isomeric SMILES: CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O
• Uses: MRS 2179 ammonium salt hydrate has been used as a P2Y1 receptor antagonist in porcine coronary small arteries, endothelial cells, and hippocampal astrocytes.